2-[(3-fluorophenyl)methylamino]-3-(4-hydroxyphenyl)propanoic acid

C16H16FNO3 — CID 82364596

IUPAC2-[(3-fluorophenyl)methylamino]-3-(4-hydroxyphenyl)propanoic acid
SMILESO=C(O)C(Cc1ccc(O)cc1)NCc1cccc(F)c1
InChIInChI=1S/C16H16FNO3/c17-13-3-1-2-12(8-13)10-18-15(16(20)21)9-11-4-6-14(19)7-5-11/h1-8,15,18-19H,9-10H2,(H,20,21)
InChIKeyCQHPRYCZWHHOBD-UHFFFAOYSA-N
MW289.31 g/mol
LogP2.32
Rot. Bonds6

About 2-[(3-fluorophenyl)methylamino]-3-(4-hydroxyphenyl)propanoic acid

2-[(3-fluorophenyl)methylamino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 82364596) has the molecular formula C16H16FNO3 and a molecular weight of 289.31 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methylamino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methylamino]-3-(4-hydroxyphenyl)propanoic acid
PubChem CID82364596
Molecular FormulaC16H16FNO3
Molecular Weight289.31 g/mol
Exact Mass289.11
IUPAC Name2-[(3-fluorophenyl)methylamino]-3-(4-hydroxyphenyl)propanoic acid
SMILESO=C(O)C(Cc1ccc(O)cc1)NCc1cccc(F)c1
InChIInChI=1S/C16H16FNO3/c17-13-3-1-2-12(8-13)10-18-15(16(20)21)9-11-4-6-14(19)7-5-11/h1-8,15,18-19H,9-10H2,(H,20,21)
InChIKeyCQHPRYCZWHHOBD-UHFFFAOYSA-N
XLogP2.32
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-hydroxyphenyl)-2-[(3-hydroxyphenyl)methylamino]propanoic acid
CID 82364579
(2S)-2-[(3-bromophenyl)methylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 70477172
(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(3-fluorophenyl)propanoic acid
CID 135362376
2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(3-fluorophenyl)propanoic acid
CID 135362117
(2S)-2-(benzylamino)-3-phenylpropanoic acid
CID 11832004
(2S)-2-(fluoroamino)-3-(3-fluorophenyl)propanoic acid
CID 172693012
2-[(3-fluorophenyl)methylamino]propanoic acid
CID 16768986
(2S)-2-(benzylamino)-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid
CID 70500330
(2R)-2-(benzylamino)-3-(4-phenylphenyl)propanoic acid
CID 121475383
(2R)-3-phenyl-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]propanoic acid
CID 120511530
(2S)-3-(3-fluorophenyl)-2-(methylamino)propanoic acid;sulfane
CID 158527905
(2S)-2-[(3-phenoxyphenyl)methylamino]-3-phenylpropanoic acid
CID 99796479

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methylamino]-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of 2-[(3-fluorophenyl)methylamino]-3-(4-hydroxyphenyl)propanoic acid (CID 82364596) is 2-[(3-fluorophenyl)methylamino]-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for 2-[(3-fluorophenyl)methylamino]-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for 2-[(3-fluorophenyl)methylamino]-3-(4-hydroxyphenyl)propanoic acid is O=C(O)C(Cc1ccc(O)cc1)NCc1cccc(F)c1.
What is the InChIKey of 2-[(3-fluorophenyl)methylamino]-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is CQHPRYCZWHHOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO3/c17-13-3-1-2-12(8-13)10-18-15(16(20)21)9-11-4-6-14(19)7-5-11/h1-8,15,18-19H,9-10H2,(H,20,21).
What are the key properties of 2-[(3-fluorophenyl)methylamino]-3-(4-hydroxyphenyl)propanoic acid?
2-[(3-fluorophenyl)methylamino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 289.31 g/mol, XLogP of 2.32, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)methylamino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 82364596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).